2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine

C12H8F2N4OS — CID 56850243

IUPAC2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine
SMILESNc1ccnc(SC(F)(F)c2nc3ccccc3o2)n1
InChIInChI=1S/C12H8F2N4OS/c13-12(14,20-11-16-6-5-9(15)18-11)10-17-7-3-1-2-4-8(7)19-10/h1-6H,(H2,15,16,18)
InChIKeyKMFDDCWASTZSSJ-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.04
Rot. Bonds3

About 2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine

2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine (PubChem CID 56850243) has the molecular formula C12H8F2N4OS and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine
PubChem CID56850243
Molecular FormulaC12H8F2N4OS
Molecular Weight294.29 g/mol
Exact Mass294.04
IUPAC Name2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine
SMILESNc1ccnc(SC(F)(F)c2nc3ccccc3o2)n1
InChIInChI=1S/C12H8F2N4OS/c13-12(14,20-11-16-6-5-9(15)18-11)10-17-7-3-1-2-4-8(7)19-10/h1-6H,(H2,15,16,18)
InChIKeyKMFDDCWASTZSSJ-UHFFFAOYSA-N
XLogP3.04
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methylpyrimidin-2-yl)-1,3-benzoxazol-2-amine
CID 945758
2-[difluoro-[(4-Methyl-Pyrimidinyl)-Thio]methyl]-Benzoxazole
CID 395772
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
CID 713070
2-((Imidazo[1,2-a]pyridin-2-ylmethyl)thio)benzo[d]oxazole
CID 716574
N-(1-pyrimidin-2-ylethylideneamino)-1,3-benzoxazol-2-amine
CID 392790
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl-difluoro-methyl]-1,3-benzoxazole
CID 395771
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,6-dimethylpyrimidin-2-yl)acetamide
CID 2361559
N-[(E)-1-(6-methylpyrimidin-4-yl)ethylideneamino]-1,3-benzoxazol-2-amine
CID 9572049
N-[(E)-1-pyrimidin-2-ylethylideneamino]-1,3-benzoxazol-2-amine
CID 9572051
N-[(E)-1-pyrimidin-4-ylethylideneamino]-1,3-benzoxazol-2-amine
CID 9572089
2-[[3-[4-(Pyridin-2-yl)-1-piperazinyl]propyl]thio]benzoxazole
CID 24949388
2-[[3-[4-(Pyrimidin-2-yl)-1-piperazinyl]propyl]thio]benzoxazole
CID 24949389

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine?
The IUPAC name of 2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine (CID 56850243) is 2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine?
The canonical SMILES for 2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine is Nc1ccnc(SC(F)(F)c2nc3ccccc3o2)n1.
What is the InChIKey of 2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine?
The InChIKey is KMFDDCWASTZSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N4OS/c13-12(14,20-11-16-6-5-9(15)18-11)10-17-7-3-1-2-4-8(7)19-10/h1-6H,(H2,15,16,18).
What are the key properties of 2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine?
2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine has a molecular weight of 294.29 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanylpyrimidin-4-amine is sourced from PubChem (CID 56850243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).